(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate

C16H13N3O5S — CID 8005015

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccc4c(c3)OCO4)nc2s1
InChIInChI=1S/C16H13N3O5S/c1-2-13-18-19-14(20)6-10(17-16(19)25-13)7-22-15(21)9-3-4-11-12(5-9)24-8-23-11/h3-6H,2,7-8H2,1H3
InChIKeyGAWSXZOTFJWVND-UHFFFAOYSA-N
MW359.36 g/mol
LogP1.80
Rot. Bonds4

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 8005015) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate
PubChem CID8005015
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccc4c(c3)OCO4)nc2s1
InChIInChI=1S/C16H13N3O5S/c1-2-13-18-19-14(20)6-10(17-16(19)25-13)7-22-15(21)9-3-4-11-12(5-9)24-8-23-11/h3-6H,2,7-8H2,1H3
InChIKeyGAWSXZOTFJWVND-UHFFFAOYSA-N
XLogP1.80
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate (CID 8005015) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate is CCc1nn2c(=O)cc(COC(=O)c3ccc4c(c3)OCO4)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is GAWSXZOTFJWVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S/c1-2-13-18-19-14(20)6-10(17-16(19)25-13)7-22-15(21)9-3-4-11-12(5-9)24-8-23-11/h3-6H,2,7-8H2,1H3.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 359.36 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8005015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).